diethyl 2-[(R)-(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate

C58H60F6N2O8 — CID 139078584

IUPACdiethyl 2-[(R)-(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccccc1.CCOC(=O)C(C(=O)OCC)[C@H](c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/2C29H30F3NO4/c2*1-3-36-27(34)25(28(35)37-4-2)26(23-15-17-24(18-16-23)29(30,31)32)33(19-21-11-7-5-8-12-21)20-22-13-9-6-10-14-22/h2*5-18,25-26H,3-4,19-20H2,1-2H3/t2*26-/m00/s1
InChIKeyOZXLLUZOZUTELU-ZZTRQEOOSA-N
MW1027.11 g/mol
LogP12.38
Rot. Bonds22

About diethyl 2-[(R)-(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate

diethyl 2-[(R)-(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate (PubChem CID 139078584) has the molecular formula C58H60F6N2O8 and a molecular weight of 1027.11 g/mol. Its IUPAC name is diethyl 2-[(R)-(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(R)-(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate
PubChem CID139078584
Molecular FormulaC58H60F6N2O8
Molecular Weight1027.11 g/mol
Exact Mass1026.43
IUPAC Namediethyl 2-[(R)-(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccccc1.CCOC(=O)C(C(=O)OCC)[C@H](c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/2C29H30F3NO4/c2*1-3-36-27(34)25(28(35)37-4-2)26(23-15-17-24(18-16-23)29(30,31)32)33(19-21-11-7-5-8-12-21)20-22-13-9-6-10-14-22/h2*5-18,25-26H,3-4,19-20H2,1-2H3/t2*26-/m00/s1
InChIKeyOZXLLUZOZUTELU-ZZTRQEOOSA-N
XLogP12.38
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.11
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(R)-(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[(R)-(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate (CID 139078584) is diethyl 2-[(R)-(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(R)-(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[(R)-(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccccc1.CCOC(=O)C(C(=O)OCC)[C@H](c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of diethyl 2-[(R)-(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The InChIKey is OZXLLUZOZUTELU-ZZTRQEOOSA-N. The full InChI is InChI=1S/2C29H30F3NO4/c2*1-3-36-27(34)25(28(35)37-4-2)26(23-15-17-24(18-16-23)29(30,31)32)33(19-21-11-7-5-8-12-21)20-22-13-9-6-10-14-22/h2*5-18,25-26H,3-4,19-20H2,1-2H3/t2*26-/m00/s1.
What are the key properties of diethyl 2-[(R)-(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
diethyl 2-[(R)-(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate has a molecular weight of 1027.11 g/mol, XLogP of 12.38, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(R)-(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 139078584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).